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US20250145637, Example 12

E3L037283
Internal ID: BDB037283
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037283/BDB037283.sdf
Basic Properties
Compound ID
E3L037283
Internal ID
BDB037283
Molecular formula
C22H20N4O5S
Molecular weight
452.492000
Exact mass
452.115441
XLogP
3.1333
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WHXQIFGBIYOVEX-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3)c1cccc2c1OCC2
Aliases
BDBM739499 (preferred) US20250145637, Example 12 (source_name) BDBM739499 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM739499 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739499 Open - 10.7270/Q23201D1
PubChem CID167459633 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3)c1cccc2c1OCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037283/BDB037283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037283/BDB037283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037283/BDB037283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037283/BDB037283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037283/BDB037283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739499 IC50 12 nM High DOI: 10.7270/Q23201D1 1